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CdS_wurtzite.cif
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CdS_wurtzite.cif
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#(C) 2010 by Fachinformationszentrum Karlsruhe. All rights reserved.
data_60629-ICSD
_database_code_ICSD 60629
_audit_creation_date 1986-12-03
_audit_update_record 2003-04-01
_chemical_name_systematic 'Cadmium sulfide'
_chemical_formula_structural 'Cd S'
_chemical_formula_sum 'Cd1 S1'
_chemical_name_structure_type ZnS(2H)
_chemical_name_mineral Greenockite
_exptl_crystal_density_diffrn 4.82
_cell_measurement_temperature 293.
#Default value included by FIZ Karlsruhe
_cell_measurement_pressure 101.325
#Default value included by FIZ Karlsruhe
_publ_section_title
;
Anharmonic thermal vibrations and the position parameter in Wurtzite
structures. I. Cadmium Sulphide
;
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'Acta Crystallographica B (39,1983-)' 1984 40 521 530 ASBSDK
loop_
_publ_author_name
'Stevenson, A.W.'
'Milanko, M.'
'Barnea, Z.'
_cell_length_a 4.136
_cell_length_b 4.136
_cell_length_c 6.713
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 120.
_cell_volume 99.45
_cell_formula_units_Z 2
_symmetry_space_group_name_H-M 'P 63 m c'
_symmetry_Int_Tables_number 186
_refine_ls_R_factor_all 0.0665
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-x, -x+y, z+1/2'
2 'x-y, -y, z+1/2'
3 'y, x, z+1/2'
4 'x-y, x, z+1/2'
5 'y, -x+y, z+1/2'
6 '-x, -y, z+1/2'
7 'x, x-y, z'
8 '-x+y, y, z'
9 '-y, -x, z'
10 '-x+y, -x, z'
11 '-y, x-y, z'
12 'x, y, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cd2+ 2
S2- -2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Cd1 Cd2+ 2 b 0.333333 0.666667 0 . 1. 0
S1 S2- 2 b 0.333333 0.666667 0.37715(8) . 1. 0
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_B_11
_atom_site_aniso_B_22
_atom_site_aniso_B_33
_atom_site_aniso_B_12
_atom_site_aniso_B_13
_atom_site_aniso_B_23
Cd1 Cd2+ 1.376(3) 1.376(3) 1.430(5) 0.688(2) 0 0
S1 S2- 1.136(7) 1.136(7) 1.126(20) 0.568(4) 0 0
#End of data_60629-ICSD